GENERAL INFO

Title: ch3cooch3-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35123
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H6F3O5S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1230.24621039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8579 2.3190 -4.6733 12.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0910 -91.3989 -118.0872 14.5804 30.6166 -2.6280

JOB |

Energies

Energy Value Units
SCF Done: -1230.24621039 Eh
Zero-point correction 0.114799 Eh
Thermal correction to Energy 0.129539 Eh
Thermal correction to Enthalpy 0.130483 Eh
Thermal correction to Gibbs Free Energy 0.069631 Eh
Sum of electronic and zero-point Energies -1230.131411 Eh
Sum of electronic and thermal Energies -1230.116671 Eh
Sum of electronic and thermal Enthalpies -1230.115727 Eh
Sum of electronic and thermal Free Energies -1230.176580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8579 2.3190 -4.6734 12.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0909 -91.3989 -118.0872 14.5803 30.6166 -2.6279

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